USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= -0.0167 (180deg=-0.205) USER MOD Single : A 17 ASN : amide:sc= -1.28! K(o=-1.3!,f=-0.11) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ -166:sc= 0.139 (180deg=0.0861) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 1.784 -9.036 8.049 1.00 0.00 N ATOM 108 CA ALA A 8 3.105 -9.639 8.115 1.00 0.00 C ATOM 109 C ALA A 8 4.073 -8.861 7.255 1.00 0.00 C ATOM 110 O ALA A 8 5.192 -8.570 7.670 1.00 0.00 O ATOM 111 CB ALA A 8 3.055 -11.089 7.659 1.00 0.00 C ATOM 0 HA ALA A 8 3.445 -9.612 9.150 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.053 -11.523 7.716 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.378 -11.650 8.304 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.697 -11.135 6.630 1.00 0.00 H new ATOM 117 N ASP A 9 3.627 -8.508 6.058 1.00 0.00 N ATOM 118 CA ASP A 9 4.444 -7.745 5.126 1.00 0.00 C ATOM 119 C ASP A 9 4.787 -6.391 5.727 1.00 0.00 C ATOM 120 O ASP A 9 5.912 -5.919 5.625 1.00 0.00 O ATOM 121 CB ASP A 9 3.711 -7.570 3.788 1.00 0.00 C ATOM 122 CG ASP A 9 3.388 -8.895 3.128 1.00 0.00 C ATOM 123 OD1 ASP A 9 4.176 -9.343 2.271 1.00 0.00 O ATOM 124 OD2 ASP A 9 2.350 -9.507 3.477 1.00 0.00 O ATOM 0 H ASP A 9 2.697 -8.740 5.708 1.00 0.00 H new ATOM 0 HA ASP A 9 5.369 -8.291 4.939 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.788 -7.015 3.953 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.326 -6.973 3.115 1.00 0.00 H new ATOM 129 N ALA A 10 3.796 -5.776 6.349 1.00 0.00 N ATOM 130 CA ALA A 10 3.986 -4.494 7.036 1.00 0.00 C ATOM 131 C ALA A 10 4.818 -4.664 8.309 1.00 0.00 C ATOM 132 O ALA A 10 5.501 -3.741 8.744 1.00 0.00 O ATOM 133 CB ALA A 10 2.641 -3.842 7.363 1.00 0.00 C ATOM 0 H ALA A 10 2.844 -6.140 6.397 1.00 0.00 H new ATOM 0 HA ALA A 10 4.532 -3.838 6.358 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.811 -2.893 7.872 1.00 0.00 H new ATOM 0 HB2 ALA A 10 2.089 -3.665 6.440 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.064 -4.503 8.010 1.00 0.00 H new ATOM 139 N GLU A 11 4.777 -5.853 8.886 1.00 0.00 N ATOM 140 CA GLU A 11 5.522 -6.131 10.119 1.00 0.00 C ATOM 141 C GLU A 11 7.017 -6.233 9.801 1.00 0.00 C ATOM 142 O GLU A 11 7.856 -5.593 10.449 1.00 0.00 O ATOM 143 CB GLU A 11 5.016 -7.434 10.778 1.00 0.00 C ATOM 144 CG GLU A 11 5.637 -7.731 12.129 1.00 0.00 C ATOM 145 CD GLU A 11 5.329 -9.132 12.605 1.00 0.00 C ATOM 146 OE1 GLU A 11 4.152 -9.421 12.918 1.00 0.00 O ATOM 147 OE2 GLU A 11 6.260 -9.956 12.665 1.00 0.00 O ATOM 0 H GLU A 11 4.240 -6.643 8.528 1.00 0.00 H new ATOM 0 HA GLU A 11 5.362 -5.315 10.823 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.934 -7.372 10.894 1.00 0.00 H new ATOM 0 HB3 GLU A 11 5.218 -8.269 10.107 1.00 0.00 H new ATOM 0 HG2 GLU A 11 6.717 -7.600 12.067 1.00 0.00 H new ATOM 0 HG3 GLU A 11 5.270 -7.012 12.861 1.00 0.00 H new ATOM 154 N LEU A 12 7.334 -7.018 8.780 1.00 0.00 N ATOM 155 CA LEU A 12 8.713 -7.195 8.334 1.00 0.00 C ATOM 156 C LEU A 12 9.243 -5.908 7.702 1.00 0.00 C ATOM 157 O LEU A 12 10.450 -5.646 7.709 1.00 0.00 O ATOM 158 CB LEU A 12 8.829 -8.400 7.351 1.00 0.00 C ATOM 159 CG LEU A 12 8.036 -8.320 6.014 1.00 0.00 C ATOM 160 CD1 LEU A 12 8.772 -7.504 4.972 1.00 0.00 C ATOM 161 CD2 LEU A 12 7.740 -9.714 5.483 1.00 0.00 C ATOM 0 H LEU A 12 6.650 -7.547 8.240 1.00 0.00 H new ATOM 0 HA LEU A 12 9.330 -7.419 9.204 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.883 -8.535 7.109 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.506 -9.297 7.880 1.00 0.00 H new ATOM 0 HG LEU A 12 7.093 -7.815 6.224 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.186 -7.472 4.054 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.921 -6.490 5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.740 -7.962 4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.185 -9.637 4.548 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.677 -10.243 5.307 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.146 -10.263 6.213 1.00 0.00 H new ATOM 173 N GLN A 13 8.324 -5.106 7.178 1.00 0.00 N ATOM 174 CA GLN A 13 8.665 -3.848 6.514 1.00 0.00 C ATOM 175 C GLN A 13 9.395 -2.908 7.463 1.00 0.00 C ATOM 176 O GLN A 13 10.540 -2.527 7.213 1.00 0.00 O ATOM 177 CB GLN A 13 7.408 -3.159 5.964 1.00 0.00 C ATOM 178 CG GLN A 13 7.691 -1.891 5.182 1.00 0.00 C ATOM 179 CD GLN A 13 6.425 -1.163 4.794 1.00 0.00 C ATOM 180 OE1 GLN A 13 5.945 -0.301 5.526 1.00 0.00 O ATOM 181 NE2 GLN A 13 5.873 -1.505 3.652 1.00 0.00 N ATOM 0 H GLN A 13 7.324 -5.306 7.200 1.00 0.00 H new ATOM 0 HA GLN A 13 9.327 -4.087 5.682 1.00 0.00 H new ATOM 0 HB2 GLN A 13 6.875 -3.859 5.321 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.744 -2.921 6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.319 -1.230 5.780 1.00 0.00 H new ATOM 0 HG3 GLN A 13 8.255 -2.139 4.283 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.304 -2.226 3.073 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.014 -1.050 3.344 1.00 0.00 H new ATOM 190 N ARG A 14 8.748 -2.556 8.571 1.00 0.00 N ATOM 191 CA ARG A 14 9.341 -1.616 9.516 1.00 0.00 C ATOM 192 C ARG A 14 10.552 -2.212 10.218 1.00 0.00 C ATOM 193 O ARG A 14 11.470 -1.489 10.585 1.00 0.00 O ATOM 194 CB ARG A 14 8.320 -1.129 10.563 1.00 0.00 C ATOM 195 CG ARG A 14 8.939 -0.222 11.616 1.00 0.00 C ATOM 196 CD ARG A 14 7.939 0.203 12.668 1.00 0.00 C ATOM 197 NE ARG A 14 8.606 0.848 13.798 1.00 0.00 N ATOM 198 CZ ARG A 14 7.998 1.561 14.737 1.00 0.00 C ATOM 199 NH1 ARG A 14 6.693 1.802 14.662 1.00 0.00 N ATOM 200 NH2 ARG A 14 8.706 2.055 15.740 1.00 0.00 N ATOM 0 H ARG A 14 7.825 -2.902 8.834 1.00 0.00 H new ATOM 0 HA ARG A 14 9.666 -0.758 8.928 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.516 -0.594 10.058 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.870 -1.992 11.053 1.00 0.00 H new ATOM 0 HG2 ARG A 14 9.769 -0.740 12.096 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.352 0.663 11.132 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.215 0.889 12.229 1.00 0.00 H new ATOM 0 HD3 ARG A 14 7.383 -0.667 13.018 1.00 0.00 H new ATOM 0 HE ARG A 14 9.618 0.741 13.870 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.151 1.438 13.878 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.233 2.351 15.388 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.711 1.886 15.787 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.247 2.604 16.466 1.00 0.00 H new ATOM 214 N LEU A 15 10.583 -3.529 10.364 1.00 0.00 N ATOM 215 CA LEU A 15 11.679 -4.172 11.077 1.00 0.00 C ATOM 216 C LEU A 15 12.983 -3.999 10.305 1.00 0.00 C ATOM 217 O LEU A 15 14.051 -3.783 10.890 1.00 0.00 O ATOM 218 CB LEU A 15 11.378 -5.664 11.286 1.00 0.00 C ATOM 219 CG LEU A 15 12.416 -6.453 12.093 1.00 0.00 C ATOM 220 CD1 LEU A 15 12.524 -5.913 13.510 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.064 -7.933 12.108 1.00 0.00 C ATOM 0 H LEU A 15 9.873 -4.166 10.004 1.00 0.00 H new ATOM 0 HA LEU A 15 11.785 -3.699 12.053 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.414 -5.753 11.787 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.274 -6.134 10.308 1.00 0.00 H new ATOM 0 HG LEU A 15 13.386 -6.334 11.611 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.266 -6.488 14.063 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.826 -4.866 13.478 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.557 -5.997 14.006 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.811 -8.479 12.685 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.083 -8.069 12.563 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.046 -8.313 11.087 1.00 0.00 H new ATOM 233 N LYS A 16 12.880 -4.066 8.993 1.00 0.00 N ATOM 234 CA LYS A 16 14.039 -3.934 8.127 1.00 0.00 C ATOM 235 C LYS A 16 14.375 -2.463 7.891 1.00 0.00 C ATOM 236 O LYS A 16 15.535 -2.060 7.970 1.00 0.00 O ATOM 237 CB LYS A 16 13.794 -4.640 6.784 1.00 0.00 C ATOM 238 CG LYS A 16 14.987 -4.618 5.848 1.00 0.00 C ATOM 239 CD LYS A 16 14.652 -5.265 4.518 1.00 0.00 C ATOM 240 CE LYS A 16 15.846 -5.258 3.581 1.00 0.00 C ATOM 241 NZ LYS A 16 16.981 -6.048 4.118 1.00 0.00 N ATOM 0 H LYS A 16 12.000 -4.212 8.498 1.00 0.00 H new ATOM 0 HA LYS A 16 14.886 -4.408 8.623 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.515 -5.676 6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.946 -4.168 6.287 1.00 0.00 H new ATOM 0 HG2 LYS A 16 15.306 -3.588 5.685 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.824 -5.141 6.309 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.324 -6.291 4.684 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.820 -4.735 4.054 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.549 -5.662 2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.168 -4.230 3.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.683 -6.202 3.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 17.423 -5.530 4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.633 -6.966 4.460 1.00 0.00 H new ATOM 255 N ASN A 17 13.348 -1.660 7.635 1.00 0.00 N ATOM 256 CA ASN A 17 13.547 -0.238 7.329 1.00 0.00 C ATOM 257 C ASN A 17 14.076 0.531 8.527 1.00 0.00 C ATOM 258 O ASN A 17 14.988 1.347 8.388 1.00 0.00 O ATOM 259 CB ASN A 17 12.259 0.417 6.809 1.00 0.00 C ATOM 260 CG ASN A 17 11.855 -0.072 5.425 1.00 0.00 C ATOM 261 OD1 ASN A 17 10.671 -0.137 5.102 1.00 0.00 O ATOM 262 ND2 ASN A 17 12.831 -0.401 4.592 1.00 0.00 N ATOM 0 H ASN A 17 12.374 -1.962 7.632 1.00 0.00 H new ATOM 0 HA ASN A 17 14.297 -0.195 6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 17 11.448 0.216 7.509 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.395 1.498 6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 17 12.610 -0.720 3.649 1.00 0.00 H new ATOM 0 HD22 ASN A 17 13.803 -0.335 4.894 1.00 0.00 H new ATOM 269 N GLU A 18 13.515 0.268 9.703 1.00 0.00 N ATOM 270 CA GLU A 18 13.941 0.949 10.922 1.00 0.00 C ATOM 271 C GLU A 18 15.376 0.572 11.266 1.00 0.00 C ATOM 272 O GLU A 18 16.192 1.430 11.612 1.00 0.00 O ATOM 273 CB GLU A 18 13.008 0.598 12.087 1.00 0.00 C ATOM 274 CG GLU A 18 13.311 1.345 13.373 1.00 0.00 C ATOM 275 CD GLU A 18 12.391 0.953 14.509 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.201 1.328 14.474 1.00 0.00 O ATOM 277 OE2 GLU A 18 12.856 0.288 15.458 1.00 0.00 O ATOM 0 H GLU A 18 12.766 -0.411 9.838 1.00 0.00 H new ATOM 0 HA GLU A 18 13.893 2.024 10.750 1.00 0.00 H new ATOM 0 HB2 GLU A 18 11.980 0.809 11.791 1.00 0.00 H new ATOM 0 HB3 GLU A 18 13.071 -0.473 12.279 1.00 0.00 H new ATOM 0 HG2 GLU A 18 14.344 1.153 13.665 1.00 0.00 H new ATOM 0 HG3 GLU A 18 13.224 2.417 13.194 1.00 0.00 H new ATOM 284 N ARG A 19 15.683 -0.714 11.146 1.00 0.00 N ATOM 285 CA ARG A 19 17.026 -1.213 11.450 1.00 0.00 C ATOM 286 C ARG A 19 18.049 -0.589 10.507 1.00 0.00 C ATOM 287 O ARG A 19 19.106 -0.115 10.938 1.00 0.00 O ATOM 288 CB ARG A 19 17.081 -2.739 11.336 1.00 0.00 C ATOM 289 CG ARG A 19 18.375 -3.343 11.841 1.00 0.00 C ATOM 290 CD ARG A 19 18.420 -4.834 11.580 1.00 0.00 C ATOM 291 NE ARG A 19 17.201 -5.510 12.032 1.00 0.00 N ATOM 292 CZ ARG A 19 17.168 -6.751 12.517 1.00 0.00 C ATOM 293 NH1 ARG A 19 18.289 -7.442 12.657 1.00 0.00 N ATOM 294 NH2 ARG A 19 16.012 -7.297 12.871 1.00 0.00 N ATOM 0 H ARG A 19 15.025 -1.431 10.842 1.00 0.00 H new ATOM 0 HA ARG A 19 17.265 -0.932 12.476 1.00 0.00 H new ATOM 0 HB2 ARG A 19 16.249 -3.166 11.895 1.00 0.00 H new ATOM 0 HB3 ARG A 19 16.942 -3.021 10.292 1.00 0.00 H new ATOM 0 HG2 ARG A 19 19.221 -2.860 11.352 1.00 0.00 H new ATOM 0 HG3 ARG A 19 18.475 -3.155 12.910 1.00 0.00 H new ATOM 0 HD2 ARG A 19 18.558 -5.011 10.513 1.00 0.00 H new ATOM 0 HD3 ARG A 19 19.283 -5.265 12.088 1.00 0.00 H new ATOM 0 HE ARG A 19 16.321 -4.998 11.972 1.00 0.00 H new ATOM 0 HH11 ARG A 19 19.182 -7.025 12.393 1.00 0.00 H new ATOM 0 HH12 ARG A 19 18.260 -8.391 13.029 1.00 0.00 H new ATOM 0 HH21 ARG A 19 15.146 -6.767 12.772 1.00 0.00 H new ATOM 0 HH22 ARG A 19 15.989 -8.247 13.242 1.00 0.00 H new ATOM 308 N HIS A 20 17.723 -0.587 9.224 1.00 0.00 N ATOM 309 CA HIS A 20 18.605 -0.013 8.208 1.00 0.00 C ATOM 310 C HIS A 20 18.760 1.493 8.409 1.00 0.00 C ATOM 311 O HIS A 20 19.839 2.048 8.196 1.00 0.00 O ATOM 312 CB HIS A 20 18.084 -0.306 6.788 1.00 0.00 C ATOM 313 CG HIS A 20 18.941 0.272 5.702 1.00 0.00 C ATOM 314 ND1 HIS A 20 18.537 1.319 4.904 1.00 0.00 N ATOM 315 CD2 HIS A 20 20.185 -0.055 5.289 1.00 0.00 C ATOM 316 CE1 HIS A 20 19.493 1.616 4.050 1.00 0.00 C ATOM 317 NE2 HIS A 20 20.507 0.797 4.260 1.00 0.00 N ATOM 0 H HIS A 20 16.854 -0.976 8.857 1.00 0.00 H new ATOM 0 HA HIS A 20 19.582 -0.483 8.319 1.00 0.00 H new ATOM 0 HB2 HIS A 20 18.017 -1.385 6.650 1.00 0.00 H new ATOM 0 HB3 HIS A 20 17.074 0.091 6.692 1.00 0.00 H new ATOM 0 HD2 HIS A 20 20.809 -0.839 5.692 1.00 0.00 H new ATOM 0 HE1 HIS A 20 19.455 2.397 3.305 1.00 0.00 H new ATOM 0 HE2 HIS A 20 21.386 0.797 3.743 1.00 0.00 H new ATOM 325 N GLU A 21 17.685 2.141 8.830 1.00 0.00 N ATOM 326 CA GLU A 21 17.703 3.586 9.042 1.00 0.00 C ATOM 327 C GLU A 21 18.626 3.935 10.201 1.00 0.00 C ATOM 328 O GLU A 21 19.354 4.934 10.153 1.00 0.00 O ATOM 329 CB GLU A 21 16.288 4.133 9.304 1.00 0.00 C ATOM 330 CG GLU A 21 16.169 5.639 9.124 1.00 0.00 C ATOM 331 CD GLU A 21 16.521 6.079 7.715 1.00 0.00 C ATOM 332 OE1 GLU A 21 16.053 5.435 6.752 1.00 0.00 O ATOM 333 OE2 GLU A 21 17.254 7.081 7.560 1.00 0.00 O ATOM 0 H GLU A 21 16.791 1.694 9.032 1.00 0.00 H new ATOM 0 HA GLU A 21 18.079 4.054 8.132 1.00 0.00 H new ATOM 0 HB2 GLU A 21 15.587 3.639 8.631 1.00 0.00 H new ATOM 0 HB3 GLU A 21 15.990 3.873 10.320 1.00 0.00 H new ATOM 0 HG2 GLU A 21 15.151 5.951 9.356 1.00 0.00 H new ATOM 0 HG3 GLU A 21 16.826 6.141 9.834 1.00 0.00 H new ATOM 340 N GLU A 22 18.610 3.098 11.240 1.00 0.00 N ATOM 341 CA GLU A 22 19.478 3.316 12.391 1.00 0.00 C ATOM 342 C GLU A 22 20.936 3.224 11.971 1.00 0.00 C ATOM 343 O GLU A 22 21.738 4.091 12.309 1.00 0.00 O ATOM 344 CB GLU A 22 19.209 2.313 13.527 1.00 0.00 C ATOM 345 CG GLU A 22 20.017 2.622 14.779 1.00 0.00 C ATOM 346 CD GLU A 22 20.045 1.488 15.775 1.00 0.00 C ATOM 347 OE1 GLU A 22 18.970 0.942 16.096 1.00 0.00 O ATOM 348 OE2 GLU A 22 21.151 1.152 16.267 1.00 0.00 O ATOM 0 H GLU A 22 18.013 2.274 11.306 1.00 0.00 H new ATOM 0 HA GLU A 22 19.259 4.314 12.770 1.00 0.00 H new ATOM 0 HB2 GLU A 22 18.147 2.322 13.772 1.00 0.00 H new ATOM 0 HB3 GLU A 22 19.448 1.307 13.183 1.00 0.00 H new ATOM 0 HG2 GLU A 22 21.039 2.866 14.490 1.00 0.00 H new ATOM 0 HG3 GLU A 22 19.601 3.507 15.260 1.00 0.00 H new ATOM 355 N ALA A 23 21.277 2.166 11.225 1.00 0.00 N ATOM 356 CA ALA A 23 22.653 1.961 10.744 1.00 0.00 C ATOM 357 C ALA A 23 23.136 3.137 9.901 1.00 0.00 C ATOM 358 O ALA A 23 24.319 3.464 9.899 1.00 0.00 O ATOM 359 CB ALA A 23 22.772 0.656 9.950 1.00 0.00 C ATOM 0 H ALA A 23 20.621 1.438 10.941 1.00 0.00 H new ATOM 0 HA ALA A 23 23.292 1.892 11.624 1.00 0.00 H new ATOM 0 HB1 ALA A 23 23.799 0.531 9.607 1.00 0.00 H new ATOM 0 HB2 ALA A 23 22.497 -0.184 10.588 1.00 0.00 H new ATOM 0 HB3 ALA A 23 22.104 0.692 9.089 1.00 0.00 H new ATOM 365 N GLU A 24 22.218 3.770 9.188 1.00 0.00 N ATOM 366 CA GLU A 24 22.567 4.924 8.358 1.00 0.00 C ATOM 367 C GLU A 24 23.021 6.084 9.260 1.00 0.00 C ATOM 368 O GLU A 24 24.069 6.690 9.033 1.00 0.00 O ATOM 369 CB GLU A 24 21.376 5.341 7.460 1.00 0.00 C ATOM 370 CG GLU A 24 21.773 5.975 6.132 1.00 0.00 C ATOM 371 CD GLU A 24 22.366 7.361 6.270 1.00 0.00 C ATOM 372 OE1 GLU A 24 21.654 8.274 6.725 1.00 0.00 O ATOM 373 OE2 GLU A 24 23.539 7.552 5.881 1.00 0.00 O ATOM 0 H GLU A 24 21.232 3.511 9.163 1.00 0.00 H new ATOM 0 HA GLU A 24 23.389 4.653 7.696 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.764 4.461 7.259 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.752 6.044 8.011 1.00 0.00 H new ATOM 0 HG2 GLU A 24 22.495 5.329 5.633 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.895 6.028 5.488 1.00 0.00 H new ATOM 380 N LEU A 25 22.234 6.368 10.295 1.00 0.00 N ATOM 381 CA LEU A 25 22.593 7.403 11.267 1.00 0.00 C ATOM 382 C LEU A 25 23.819 6.968 12.073 1.00 0.00 C ATOM 383 O LEU A 25 24.631 7.790 12.493 1.00 0.00 O ATOM 384 CB LEU A 25 21.416 7.694 12.193 1.00 0.00 C ATOM 385 CG LEU A 25 20.156 8.225 11.503 1.00 0.00 C ATOM 386 CD1 LEU A 25 19.033 8.398 12.504 1.00 0.00 C ATOM 387 CD2 LEU A 25 20.446 9.541 10.795 1.00 0.00 C ATOM 0 H LEU A 25 21.348 5.900 10.484 1.00 0.00 H new ATOM 0 HA LEU A 25 22.840 8.319 10.729 1.00 0.00 H new ATOM 0 HB2 LEU A 25 21.160 6.779 12.726 1.00 0.00 H new ATOM 0 HB3 LEU A 25 21.734 8.420 12.941 1.00 0.00 H new ATOM 0 HG LEU A 25 19.842 7.495 10.757 1.00 0.00 H new ATOM 0 HD11 LEU A 25 18.147 8.776 11.995 1.00 0.00 H new ATOM 0 HD12 LEU A 25 18.805 7.437 12.964 1.00 0.00 H new ATOM 0 HD13 LEU A 25 19.338 9.106 13.275 1.00 0.00 H new ATOM 0 HD21 LEU A 25 19.538 9.902 10.311 1.00 0.00 H new ATOM 0 HD22 LEU A 25 20.787 10.278 11.522 1.00 0.00 H new ATOM 0 HD23 LEU A 25 21.221 9.387 10.044 1.00 0.00 H new ATOM 399 N GLU A 26 23.918 5.670 12.298 1.00 0.00 N ATOM 400 CA GLU A 26 25.084 5.075 12.947 1.00 0.00 C ATOM 401 C GLU A 26 26.345 5.443 12.158 1.00 0.00 C ATOM 402 O GLU A 26 27.388 5.759 12.729 1.00 0.00 O ATOM 403 CB GLU A 26 24.935 3.552 13.005 1.00 0.00 C ATOM 404 CG GLU A 26 25.986 2.852 13.845 1.00 0.00 C ATOM 405 CD GLU A 26 25.820 3.126 15.321 1.00 0.00 C ATOM 406 OE1 GLU A 26 24.916 2.523 15.936 1.00 0.00 O ATOM 407 OE2 GLU A 26 26.585 3.940 15.875 1.00 0.00 O ATOM 0 H GLU A 26 23.197 4.996 12.039 1.00 0.00 H new ATOM 0 HA GLU A 26 25.164 5.458 13.964 1.00 0.00 H new ATOM 0 HB2 GLU A 26 23.949 3.310 13.403 1.00 0.00 H new ATOM 0 HB3 GLU A 26 24.975 3.156 11.990 1.00 0.00 H new ATOM 0 HG2 GLU A 26 25.931 1.778 13.669 1.00 0.00 H new ATOM 0 HG3 GLU A 26 26.977 3.177 13.527 1.00 0.00 H new ATOM 414 N ARG A 27 26.216 5.418 10.839 1.00 0.00 N ATOM 415 CA ARG A 27 27.312 5.773 9.929 1.00 0.00 C ATOM 416 C ARG A 27 27.600 7.274 10.003 1.00 0.00 C ATOM 417 O ARG A 27 28.722 7.718 9.751 1.00 0.00 O ATOM 418 CB ARG A 27 26.954 5.375 8.489 1.00 0.00 C ATOM 419 CG ARG A 27 28.068 5.581 7.476 1.00 0.00 C ATOM 420 CD ARG A 27 27.619 5.136 6.094 1.00 0.00 C ATOM 421 NE ARG A 27 27.115 3.760 6.114 1.00 0.00 N ATOM 422 CZ ARG A 27 26.108 3.306 5.357 1.00 0.00 C ATOM 423 NH1 ARG A 27 25.523 4.102 4.466 1.00 0.00 N ATOM 424 NH2 ARG A 27 25.699 2.046 5.488 1.00 0.00 N ATOM 0 H ARG A 27 25.353 5.153 10.364 1.00 0.00 H new ATOM 0 HA ARG A 27 28.207 5.230 10.233 1.00 0.00 H new ATOM 0 HB2 ARG A 27 26.662 4.325 8.479 1.00 0.00 H new ATOM 0 HB3 ARG A 27 26.084 5.951 8.173 1.00 0.00 H new ATOM 0 HG2 ARG A 27 28.355 6.632 7.451 1.00 0.00 H new ATOM 0 HG3 ARG A 27 28.951 5.017 7.777 1.00 0.00 H new ATOM 0 HD2 ARG A 27 26.840 5.805 5.730 1.00 0.00 H new ATOM 0 HD3 ARG A 27 28.454 5.209 5.397 1.00 0.00 H new ATOM 0 HE ARG A 27 27.563 3.101 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 27 25.841 5.065 4.356 1.00 0.00 H new ATOM 0 HH12 ARG A 27 24.757 3.749 3.893 1.00 0.00 H new ATOM 0 HH21 ARG A 27 26.152 1.430 6.163 1.00 0.00 H new ATOM 0 HH22 ARG A 27 24.932 1.696 4.913 1.00 0.00 H new ATOM 438 N LEU A 28 26.586 8.046 10.380 1.00 0.00 N ATOM 439 CA LEU A 28 26.726 9.499 10.497 1.00 0.00 C ATOM 440 C LEU A 28 27.648 9.825 11.661 1.00 0.00 C ATOM 441 O LEU A 28 28.365 10.831 11.645 1.00 0.00 O ATOM 442 CB LEU A 28 25.338 10.179 10.667 1.00 0.00 C ATOM 443 CG LEU A 28 25.310 11.719 10.661 1.00 0.00 C ATOM 444 CD1 LEU A 28 23.954 12.210 10.202 1.00 0.00 C ATOM 445 CD2 LEU A 28 25.611 12.279 12.048 1.00 0.00 C ATOM 0 H LEU A 28 25.657 7.693 10.610 1.00 0.00 H new ATOM 0 HA LEU A 28 27.166 9.892 9.580 1.00 0.00 H new ATOM 0 HB2 LEU A 28 24.687 9.825 9.868 1.00 0.00 H new ATOM 0 HB3 LEU A 28 24.905 9.836 11.607 1.00 0.00 H new ATOM 0 HG LEU A 28 26.079 12.068 9.972 1.00 0.00 H new ATOM 0 HD11 LEU A 28 23.943 13.300 10.201 1.00 0.00 H new ATOM 0 HD12 LEU A 28 23.756 11.844 9.194 1.00 0.00 H new ATOM 0 HD13 LEU A 28 23.185 11.840 10.880 1.00 0.00 H new ATOM 0 HD21 LEU A 28 25.585 13.368 12.014 1.00 0.00 H new ATOM 0 HD22 LEU A 28 24.864 11.920 12.755 1.00 0.00 H new ATOM 0 HD23 LEU A 28 26.600 11.950 12.367 1.00 0.00 H new ATOM 457 N LYS A 29 27.651 8.951 12.661 1.00 0.00 N ATOM 458 CA LYS A 29 28.530 9.114 13.800 1.00 0.00 C ATOM 459 C LYS A 29 29.966 8.981 13.337 1.00 0.00 C ATOM 460 O LYS A 29 30.822 9.799 13.678 1.00 0.00 O ATOM 461 CB LYS A 29 28.232 8.066 14.873 1.00 0.00 C ATOM 462 CG LYS A 29 26.801 8.080 15.382 1.00 0.00 C ATOM 463 CD LYS A 29 26.591 6.985 16.409 1.00 0.00 C ATOM 464 CE LYS A 29 25.145 6.905 16.866 1.00 0.00 C ATOM 465 NZ LYS A 29 24.930 5.773 17.806 1.00 0.00 N ATOM 0 H LYS A 29 27.054 8.125 12.701 1.00 0.00 H new ATOM 0 HA LYS A 29 28.367 10.100 14.235 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.452 7.078 14.469 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.906 8.224 15.715 1.00 0.00 H new ATOM 0 HG2 LYS A 29 26.576 9.050 15.825 1.00 0.00 H new ATOM 0 HG3 LYS A 29 26.111 7.942 14.549 1.00 0.00 H new ATOM 0 HD2 LYS A 29 26.891 6.027 15.984 1.00 0.00 H new ATOM 0 HD3 LYS A 29 27.234 7.167 17.270 1.00 0.00 H new ATOM 0 HE2 LYS A 29 24.864 7.840 17.351 1.00 0.00 H new ATOM 0 HE3 LYS A 29 24.495 6.787 15.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 23.910 5.599 17.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 25.390 4.919 17.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 25.339 6.009 18.733 1.00 0.00 H new ATOM 479 N SER A 30 30.231 7.933 12.558 1.00 0.00 N ATOM 480 CA SER A 30 31.535 7.709 11.977 1.00 0.00 C ATOM 481 C SER A 30 31.977 8.893 11.109 1.00 0.00 C ATOM 482 O SER A 30 33.161 9.209 11.061 1.00 0.00 O ATOM 483 CB SER A 30 31.514 6.424 11.161 1.00 0.00 C ATOM 484 OG SER A 30 30.994 5.352 11.933 1.00 0.00 O ATOM 0 H SER A 30 29.541 7.221 12.318 1.00 0.00 H new ATOM 0 HA SER A 30 32.260 7.613 12.785 1.00 0.00 H new ATOM 0 HB2 SER A 30 30.906 6.564 10.267 1.00 0.00 H new ATOM 0 HB3 SER A 30 32.523 6.183 10.826 1.00 0.00 H new ATOM 0 HG SER A 30 30.986 4.534 11.393 1.00 0.00 H new ATOM 490 N GLU A 31 31.022 9.542 10.427 1.00 0.00 N ATOM 491 CA GLU A 31 31.332 10.729 9.619 1.00 0.00 C ATOM 492 C GLU A 31 31.889 11.823 10.522 1.00 0.00 C ATOM 493 O GLU A 31 32.861 12.498 10.185 1.00 0.00 O ATOM 494 CB GLU A 31 30.085 11.242 8.892 1.00 0.00 C ATOM 495 CG GLU A 31 30.371 12.395 7.940 1.00 0.00 C ATOM 496 CD GLU A 31 29.118 12.999 7.352 1.00 0.00 C ATOM 497 OE1 GLU A 31 28.344 12.267 6.707 1.00 0.00 O ATOM 498 OE2 GLU A 31 28.908 14.228 7.510 1.00 0.00 O ATOM 0 H GLU A 31 30.039 9.269 10.419 1.00 0.00 H new ATOM 0 HA GLU A 31 32.073 10.454 8.868 1.00 0.00 H new ATOM 0 HB2 GLU A 31 29.637 10.421 8.332 1.00 0.00 H new ATOM 0 HB3 GLU A 31 29.350 11.564 9.630 1.00 0.00 H new ATOM 0 HG2 GLU A 31 30.926 13.168 8.471 1.00 0.00 H new ATOM 0 HG3 GLU A 31 31.011 12.041 7.132 1.00 0.00 H new